Details of the Drug

General Information of Drug (ID: DM5INZP)

Drug Name
LEQ-506
Indication
Disease Entry ICD 11 Status REF
Solid tumour/cancer 2A00-2F9Z Phase 1 [1]
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 432.6
Logarithm of the Partition Coefficient (xlogp) 2.9
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C25H32N6O
IUPAC Name
2-[5-[(2R)-4-(6-benzyl-4,5-dimethylpyridazin-3-yl)-2-methylpiperazin-1-yl]pyrazin-2-yl]propan-2-ol
Canonical SMILES
C[C@@H]1CN(CCN1C2=NC=C(N=C2)C(C)(C)O)C3=NN=C(C(=C3C)C)CC4=CC=CC=C4
InChI
InChI=1S/C25H32N6O/c1-17-16-30(11-12-31(17)23-15-26-22(14-27-23)25(4,5)32)24-19(3)18(2)21(28-29-24)13-20-9-7-6-8-10-20/h6-10,14-15,17,32H,11-13,16H2,1-5H3/t17-/m1/s1
InChIKey
POERAARDVFVDLO-QGZVFWFLSA-N
Cross-matching ID
PubChem CID
45100669
CAS Number
1204975-42-7
UNII
6SJX1T5HJD
DrugBank ID
DB12857
TTD ID
D09UMN

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Smoothened homolog (SMO) TT8J1S3 SMO_HUMAN Inhibitor [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Solid tumour/cancer
ICD Disease Classification 2A00-2F9Z
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Smoothened homolog (SMO) DTT SMO 4.01E-06 -0.18 -0.35
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 ClinicalTrials.gov (NCT01106508) A Dose Finding and Safety Study of Oral LEQ506 in Patients With Advanced Solid Tumors. U.S. National Institutes of Health.
2 Discovery of NVP-LEQ506, a second-generation inhibitor of smoothened. ChemMedChem. 2013 Aug;8(8):1261-5.